(3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide

C15H21F3N4O — CID 97227177

IUPAC(3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCc1nc(C)c(C)c(N2CCC[C@H](C(=O)NCC(F)(F)F)C2)n1
InChIInChI=1S/C15H21F3N4O/c1-9-10(2)20-11(3)21-13(9)22-6-4-5-12(7-22)14(23)19-8-15(16,17)18/h12H,4-8H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyCYQUNRGTTDJBGZ-LBPRGKRZSA-N
MW330.35 g/mol
LogP2.30
Rot. Bonds3

About (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide

(3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 97227177) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID97227177
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCc1nc(C)c(C)c(N2CCC[C@H](C(=O)NCC(F)(F)F)C2)n1
InChIInChI=1S/C15H21F3N4O/c1-9-10(2)20-11(3)21-13(9)22-6-4-5-12(7-22)14(23)19-8-15(16,17)18/h12H,4-8H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyCYQUNRGTTDJBGZ-LBPRGKRZSA-N
XLogP2.30
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide (CID 97227177) is (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide is Cc1nc(C)c(C)c(N2CCC[C@H](C(=O)NCC(F)(F)F)C2)n1.
What is the InChIKey of (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is CYQUNRGTTDJBGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-9-10(2)20-11(3)21-13(9)22-6-4-5-12(7-22)14(23)19-8-15(16,17)18/h12H,4-8H2,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide?
(3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,2,2-trifluoroethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 97227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).